(10S)-5-chloro-10-ethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

C26H30ClFN4O2 — CID 95063403

IUPAC(10S)-5-chloro-10-ethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESCC[C@H]1Cn2c(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)cc3c(Cl)ccc(c32)O1
InChIInChI=1S/C26H30ClFN4O2/c1-2-20-17-32-23(16-21-22(27)8-9-24(34-20)25(21)32)26(33)29-10-3-11-30-12-14-31(15-13-30)19-6-4-18(28)5-7-19/h4-9,16,20H,2-3,10-15,17H2,1H3,(H,29,33)/t20-/m0/s1
InChIKeyVHABDQVNQZAETR-FQEVSTJZSA-N
MW485.00 g/mol
LogP4.55
Rot. Bonds7

About (10S)-5-chloro-10-ethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

(10S)-5-chloro-10-ethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (PubChem CID 95063403) has the molecular formula C26H30ClFN4O2 and a molecular weight of 485.00 g/mol. Its IUPAC name is (10S)-5-chloro-10-ethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.

Molecular Properties

Compound Name(10S)-5-chloro-10-ethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
PubChem CID95063403
Molecular FormulaC26H30ClFN4O2
Molecular Weight485.00 g/mol
Exact Mass484.20
IUPAC Name(10S)-5-chloro-10-ethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESCC[C@H]1Cn2c(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)cc3c(Cl)ccc(c32)O1
InChIInChI=1S/C26H30ClFN4O2/c1-2-20-17-32-23(16-21-22(27)8-9-24(34-20)25(21)32)26(33)29-10-3-11-30-12-14-31(15-13-30)19-6-4-18(28)5-7-19/h4-9,16,20H,2-3,10-15,17H2,1H3,(H,29,33)/t20-/m0/s1
InChIKeyVHABDQVNQZAETR-FQEVSTJZSA-N
XLogP4.55
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.00
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (10S)-5-chloro-10-ethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10R)-5-chloro-10-ethyl-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 95063398
(10R)-5-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 95063404
(10R)-5-chloro-10-ethyl-N-[(4-fluorophenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 95055483
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
CID 53049727
(10R)-5-chloro-10-ethyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 95055502
5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 53032638
4-ethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]benzamide
CID 42224820
2-chloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluorobenzamide
CID 42273465
N'-cyclopropyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390559
3,4-diethoxy-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]benzamide
CID 42224898
2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-nitrobenzamide
CID 42224976
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-N'-(2-morpholin-4-ylethyl)oxamide
CID 29401175

Frequently Asked Questions

What is the IUPAC name of (10S)-5-chloro-10-ethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The IUPAC name of (10S)-5-chloro-10-ethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (CID 95063403) is (10S)-5-chloro-10-ethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.
What is the SMILES notation for (10S)-5-chloro-10-ethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The canonical SMILES for (10S)-5-chloro-10-ethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is CC[C@H]1Cn2c(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)cc3c(Cl)ccc(c32)O1.
What is the InChIKey of (10S)-5-chloro-10-ethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The InChIKey is VHABDQVNQZAETR-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30ClFN4O2/c1-2-20-17-32-23(16-21-22(27)8-9-24(34-20)25(21)32)26(33)29-10-3-11-30-12-14-31(15-13-30)19-6-4-18(28)5-7-19/h4-9,16,20H,2-3,10-15,17H2,1H3,(H,29,33)/t20-/m0/s1.
What are the key properties of (10S)-5-chloro-10-ethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
(10S)-5-chloro-10-ethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide has a molecular weight of 485.00 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-5-chloro-10-ethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is sourced from PubChem (CID 95063403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).